{"links":{},"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00226717","sets":["1164:5352:11207:11307"]},"path":["11307"],"owner":"44499","recid":"226717","title":["階層バンディットによる位置選択的触媒の探索"],"pubdate":{"attribute_name":"公開日","attribute_value":"2023-06-22"},"_buckets":{"deposit":"4bc74eb7-7582-45f3-a12b-29875ebf5197"},"_deposit":{"id":"226717","pid":{"type":"depid","value":"226717","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"階層バンディットによる位置選択的触媒の探索","author_link":["602654","602650","602657","602656","602655","602651","602652","602653"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"階層バンディットによる位置選択的触媒の探索"},{"subitem_title":"Exploring Regioselective Catalysts with Hierarchical Bandits","subitem_title_language":"en"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"IBISML","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2023-06-22","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"北海道大学北海道大学電子科学研究所"},{"subitem_text_value":"北海道大学北海道大学電子科学研究所"},{"subitem_text_value":"北海道大学北海道大学電子科学研究所"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"Research Institute for Electronic Science, Hokkaido University","subitem_text_language":"en"},{"subitem_text_value":"Research Institute for Electronic Science, Hokkaido University","subitem_text_language":"en"},{"subitem_text_value":"Research Institute for Electronic Science, Hokkaido University","subitem_text_language":"en"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_publisher":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"情報処理学会","subitem_publisher_language":"ja"}]},"publish_status":"0","weko_shared_id":-1,"item_file_price":{"attribute_name":"Billing file","attribute_type":"file","attribute_value_mlt":[{"url":{"url":"https://ipsj.ixsq.nii.ac.jp/record/226717/files/IPSJ-BIO23074062.pdf","label":"IPSJ-BIO23074062.pdf"},"date":[{"dateType":"Available","dateValue":"2025-06-22"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-BIO23074062.pdf","filesize":[{"value":"2.6 MB"}],"mimetype":"application/pdf","priceinfo":[{"tax":["include_tax"],"price":"0","billingrole":"41"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"4247aa82-009f-4300-b8ee-0a7cd48a4182","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2023 by the Institute of Electronics, Information and Communication Engineers This SIG report is only available to those in membership of the SIG."}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Hongyuan, Guo"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"田畑, 公次"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"松村, 祥宏"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"小松崎, 民樹"}],"nameIdentifiers":[{}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Hongyuan, Guo","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Koji, Tabata","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Yoshihiro, Matsumura","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Tamiki, Komatsuzaki","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_4_textarea_12":{"attribute_name":"Notice","attribute_value_mlt":[{"subitem_textarea_value":"SIG Technical Reports are nonrefereed and hence may later appear in any journals, conferences, symposia, etc."}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourceuri":"http://purl.org/coar/resource_type/c_18gh","resourcetype":"technical report"}]},"item_4_source_id_11":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2188-8590","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"選択的な化学反応では，合成有機化学において反応位置を制御することは重要な課題である．本研究では，多腕バンディットと構造探索を組み合わせた方法に基づき，可能な限り少ない実験回数でより高い選択性を持つ触媒を見つける問題に焦点を当てている．計算化学に基づいた統計的に十分なサンプリングにより，反応の選択性を推定することができるが，メタ安定状態や遷移状態などの基礎となる自由エネルギーを評価するためには，正確な推定のために多くのシミュレーションを実行する必要があり，計算コストが高くなる．最適な候補を見つけるために計算コストを削減するために，階層的な多腕バンディットの枠組みでこの問題を定式化し，ベイズ手法による方法を提案した．また，人工データを用いたシミュレーション実験を行い，提案された方法が高選択性触媒の発見を加速できることを示した．","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"In selective chemical reactions, controlling the reaction site is crucial in synthetic organic chemistry. This study focuses on finding catalysts with higher selectivity, using a method that combines multi-armed bandits and structure exploration. While statistical sampling based on computational chemistry can estimate reaction selectivity, evaluating the underlying free energy (meta-stable states, transition states) requires numerous simulations, resulting in high computational costs. To reduce costs and find optimal candidates, we formalized the problem using a hierarchical multi-armed bandit framework and proposed a Bayesian method. Simulation experiments with artificial data demonstrated the potential of the proposed approach to accelerate the discovery of highly selective catalysts.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"7","bibliographic_titles":[{"bibliographic_title":"研究報告バイオ情報学（BIO）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2023-06-22","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"62","bibliographicVolumeNumber":"2023-BIO-74"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"created":"2025-01-19T01:26:02.810801+00:00","updated":"2025-01-19T12:25:31.171385+00:00","id":226717}